3-bromo-5-(2-bromophenyl)-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2-fluorophenyl)-N-[(1-hydroxy-6-methylpyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;4-[[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl]-N-[2-(dimethylamino)ethyl]benzenesulfonamide;5-cyclohexyl-3-ethyl-N-[(1-hydroxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine

C80H80Br4FN21O5S+2 — CID 158194792

About 3-bromo-5-(2-bromophenyl)-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2-fluorophenyl)-N-[(1-hydroxy-6-methylpyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;4-[[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl]-N-[2-(dimethylamino)ethyl]benzenesulfonamide;5-cyclohexyl-3-ethyl-N-[(1-hydroxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine

3-bromo-5-(2-bromophenyl)-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2-fluorophenyl)-N-[(1-hydroxy-6-methylpyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;4-[[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl]-N-[2-(dimethylamino)ethyl]benzenesulfonamide;5-cyclohexyl-3-ethyl-N-[(1-hydroxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 158194792) has the molecular formula C80H80Br4FN21O5S+2 and a molecular weight of 1786.34 g/mol. Its IUPAC name is 3-bromo-5-(2-bromophenyl)-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2-fluorophenyl)-N-[(1-hydroxy-6-methylpyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;4-[[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl]-N-[2-(dimethylamino)ethyl]benzenesulfonamide;5-cyclohexyl-3-ethyl-N-[(1-hydroxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

• Compound Name: 3-bromo-5-(2-bromophenyl)-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2-fluorophenyl)-N-[(1-hydroxy-6-methylpyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;4-[[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl]-N-[2-(dimethylamino)ethyl]benzenesulfonamide;5-cyclohexyl-3-ethyl-N-[(1-hydroxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
• PubChem CID: 158194792
• Molecular Formula: C80H80Br4FN21O5S+2
• Molecular Weight: 1786.34 g/mol
• Exact Mass: 1781.31
• IUPAC Name: 3-bromo-5-(2-bromophenyl)-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2-fluorophenyl)-N-[(1-hydroxy-6-methylpyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;4-[[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl]-N-[2-(dimethylamino)ethyl]benzenesulfonamide;5-cyclohexyl-3-ethyl-N-[(1-hydroxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
• SMILES: CCc1cnn2c(NCc3ccc[n+](O)c3)cc(C3CCCCC3)nc12.CN(C)CCNS(=O)(=O)c1ccc(CNc2cc(-c3ccccc3)nc3c(Br)cnn23)cc1.Cc1ccc(CNc2cc(-c3ccccc3F)nc3c(Br)cnn23)c[n+]1O.[O-][n+]1cccc(CNc2cc(-c3ccccc3Br)nc3c(Br)cnn23)c1
• InChI: InChI=1S/C23H25BrN6O2S.C20H26N5O.C19H16BrFN5O.C18H13Br2N5O/c1-29(2)13-12-27-33(31,32)19-10-8-17(9-11-19)15-25-22-14-21(18-6-4-3-5-7-18)28-23-20(24)16-26-30(22)23;1-2-16-13-22-25-19(21-12-15-7-6-10-24(26)14-15)11-18(23-20(16)25)17-8-4-3-5-9-17;1-12-6-7-13(11-25(12)27)9-22-18-8-17(14-4-2-3-5-16(14)21)24-19-15(20)10-23-26(18)19;19-14-6-2-1-5-13(14)16-8-17(25-18(23-16)15(20)10-22-25)21-9-12-4-3-7-24(26)11-12/h3-11,14,16,25,27H,12-13,15H2,1-2H3;6-7,10-11,13-14,17,21,26H,2-5,8-9,12H2,1H3;2-8,10-11,22,27H,9H2,1H3;1-8,10-11,21H,9H2/q;2*+1
• InChIKey: PLJSNFMMQKIAEC-UHFFFAOYSA-N
• XLogP: 15.00
• TPSA: 293.45 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 22
• Rotatable Bonds: 22
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1786.34
LogP ≤ 5	15.00
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(2-bromophenyl)-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2-fluorophenyl)-N-[(1-hydroxy-6-methylpyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;4-[[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl]-N-[2-(dimethylamino)ethyl]benzenesulfonamide;5-cyclohexyl-3-ethyl-N-[(1-hydroxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine?

The IUPAC name of 3-bromo-5-(2-bromophenyl)-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2-fluorophenyl)-N-[(1-hydroxy-6-methylpyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;4-[[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl]-N-[2-(dimethylamino)ethyl]benzenesulfonamide;5-cyclohexyl-3-ethyl-N-[(1-hydroxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine (CID 158194792) is 3-bromo-5-(2-bromophenyl)-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2-fluorophenyl)-N-[(1-hydroxy-6-methylpyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;4-[[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl]-N-[2-(dimethylamino)ethyl]benzenesulfonamide;5-cyclohexyl-3-ethyl-N-[(1-hydroxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine.

What is the SMILES notation for 3-bromo-5-(2-bromophenyl)-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2-fluorophenyl)-N-[(1-hydroxy-6-methylpyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;4-[[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl]-N-[2-(dimethylamino)ethyl]benzenesulfonamide;5-cyclohexyl-3-ethyl-N-[(1-hydroxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine?

The canonical SMILES for 3-bromo-5-(2-bromophenyl)-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2-fluorophenyl)-N-[(1-hydroxy-6-methylpyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;4-[[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl]-N-[2-(dimethylamino)ethyl]benzenesulfonamide;5-cyclohexyl-3-ethyl-N-[(1-hydroxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine is CCc1cnn2c(NCc3ccc[n+](O)c3)cc(C3CCCCC3)nc12.CN(C)CCNS(=O)(=O)c1ccc(CNc2cc(-c3ccccc3)nc3c(Br)cnn23)cc1.Cc1ccc(CNc2cc(-c3ccccc3F)nc3c(Br)cnn23)c[n+]1O.[O-][n+]1cccc(CNc2cc(-c3ccccc3Br)nc3c(Br)cnn23)c1.

What is the InChIKey of 3-bromo-5-(2-bromophenyl)-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2-fluorophenyl)-N-[(1-hydroxy-6-methylpyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;4-[[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl]-N-[2-(dimethylamino)ethyl]benzenesulfonamide;5-cyclohexyl-3-ethyl-N-[(1-hydroxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine?

The InChIKey is PLJSNFMMQKIAEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25BrN6O2S.C20H26N5O.C19H16BrFN5O.C18H13Br2N5O/c1-29(2)13-12-27-33(31,32)19-10-8-17(9-11-19)15-25-22-14-21(18-6-4-3-5-7-18)28-23-20(24)16-26-30(22)23;1-2-16-13-22-25-19(21-12-15-7-6-10-24(26)14-15)11-18(23-20(16)25)17-8-4-3-5-9-17;1-12-6-7-13(11-25(12)27)9-22-18-8-17(14-4-2-3-5-16(14)21)24-19-15(20)10-23-26(18)19;19-14-6-2-1-5-13(14)16-8-17(25-18(23-16)15(20)10-22-25)21-9-12-4-3-7-24(26)11-12/h3-11,14,16,25,27H,12-13,15H2,1-2H3;6-7,10-11,13-14,17,21,26H,2-5,8-9,12H2,1H3;2-8,10-11,22,27H,9H2,1H3;1-8,10-11,21H,9H2/q;2*+1;.

What are the key properties of 3-bromo-5-(2-bromophenyl)-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2-fluorophenyl)-N-[(1-hydroxy-6-methylpyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;4-[[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl]-N-[2-(dimethylamino)ethyl]benzenesulfonamide;5-cyclohexyl-3-ethyl-N-[(1-hydroxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine?

3-bromo-5-(2-bromophenyl)-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2-fluorophenyl)-N-[(1-hydroxy-6-methylpyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;4-[[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl]-N-[2-(dimethylamino)ethyl]benzenesulfonamide;5-cyclohexyl-3-ethyl-N-[(1-hydroxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 1786.34 g/mol, XLogP of 15.00, 22 rotatable bonds, 7 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-5-(2-bromophenyl)-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2-fluorophenyl)-N-[(1-hydroxy-6-methylpyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;4-[[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl]-N-[2-(dimethylamino)ethyl]benzenesulfonamide;5-cyclohexyl-3-ethyl-N-[(1-hydroxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 158194792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).